PubChemLite - 617697-04-8 (C24H18N2O3S3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=CS3)/SC2=N1)C4=CC=CS4)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C24H18N2O3S3/c1-15-20(23(28)29-14-16-7-3-2-4-8-16)21(18-10-6-12-31-18)26-22(27)19(32-24(26)25-15)13-17-9-5-11-30-17/h2-13,21H,14H2,1H3/b19-13+

InChIKey

ZGEJCILNXZEYNI-CPNJWEJPSA-N

Compound name

benzyl (2E)-7-methyl-3-oxo-5-thiophen-2-yl-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	479.05522	214.9
[M+Na]+	501.03716	228.9
[M-H]-	477.04066	228.3
[M+NH4]+	496.08176	228.7
[M+K]+	517.01110	221.2
[M+H-H2O]+	461.04520	211.2
[M+HCOO]-	523.04614	225.7
[M+CH3COO]-	537.06179	225.4
[M+Na-2H]-	499.02261	209.8
[M]+	478.04739	223.9
[M]-	478.04849	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.05522

214.9

[M+Na]+

501.03716

228.9

[M-H]-

477.04066

228.3

[M+NH4]+

496.08176

228.7

[M+K]+

517.01110

221.2

[M+H-H2O]+

461.04520

211.2

[M+HCOO]-

523.04614

225.7

[M+CH3COO]-

537.06179

225.4

[M+Na-2H]-

499.02261

209.8

[M]+

478.04739

223.9

[M]-

478.04849

223.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

617697-04-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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